GENERAL INFO

Title: 000048764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1240.71197013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7157 -0.2469 1.6551 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2960 -132.3696 -129.9071 3.1936 -2.9428 1.2721

JOB |

Energies

Energy Value Units
SCF Done: -1240.71188682 Eh
Zero-point correction 0.339187 Eh
Thermal correction to Energy 0.360261 Eh
Thermal correction to Enthalpy 0.361206 Eh
Thermal correction to Gibbs Free Energy 0.288697 Eh
Sum of electronic and zero-point Energies -1240.372700 Eh
Sum of electronic and thermal Energies -1240.351625 Eh
Sum of electronic and thermal Enthalpies -1240.350681 Eh
Sum of electronic and thermal Free Energies -1240.423190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7674 0.0465 1.5846 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0313 -132.7422 -129.8451 2.2567 2.3264 -1.3954

Report data Creative Commons License
This HTML file Creative Commons License